Compound information
- Natural Products
- NACP17955
- Molecular Formula
- C15H21N3O3
- Molecular Weight
- 291.158291532 g/mol
- Structure
-
- IUPAC Name
- (2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl) N-methylcarbamate
- InChI
- InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)
- InChI Key
- CNBHDDBNEKKMJH-UHFFFAOYSA-N
- SMILES
- O=C(OC1=CC=C2C(=C1)C3(C)CCN(OC3N2C)C)NC
- CAS
- 25573-43-7
- SuperClass
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- SubClass
- NaN
- Source
- CNP0318280
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.04 Å2 | LogP | 1.424 |
| LogS | -2.597 | LogD | 2.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.829 |
| HIA | 0.06 | F20 % | 0.96 |
| F30 % | 0.237 | Caco-2 | -4.773 |
| MDCK | -4.926 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.609 | PPB | 16.671 |
| VD | 2.118 | Fu | 0.163 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.186 | CYP2C19 substrate | 0.696 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.731 | CYP2D6 inhibitor | 0.819 |
| CYP2D6 substrate | 0.803 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 9.153 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.314 | Hepatotoxicity | 0.038 |
| Mutagenicity | 0.308 | Rat Oral Acute Toxicity | 0.999 |
| FDAMDD | 0.812 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.937 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.305 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.079 | IGC50 | 2.99 |
| LC50FM | 5.009 | LC50DM | 3.744 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.511 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.487 | NR-Aromatase | 0.175 |
| NR-ER | 0.369 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.38 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.071 |
| SR-MMP | 0.096 | SR-p53 | 0.627 |
Similar covalent drugs
No similar covalent drugs found for this compound.